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CHEMDIV-ZINC06743240

 MMsINC code: MMs01008133
Type: Neutral
Formula: C23H25N3O3
SMILES:   Oc1cc(cc(C)c1-c1n[nH]c2c1C(N(CCO)C2=O)c1ccc(cc1)CC)C
InChI:   InChI=1/C23H25N3O3/c1-4-15-5-7-16(8-6-15)22-19-20(18-14(3)11-13(2)12-17(18)28)24-25-21(19)23(29)26(22)9-10-27/h5-8,11-12,22,27-28H,4,9-10H2,1-3H3,(H,24,25)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=113.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.67195  SlogP: 3.59451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210214  Sterimol/B1: 2.50263  Sterimol/B2: 4.29982  Sterimol/B3: 4.36956
  Sterimol/B4: 10.3047  Sterimol/L: 14.4918 
 
 Surface and Volume Properties
  Accessible surface: 641.908  Positive charged surface: 449.124  Negative charged surface: 192.784  Volume: 380.75
  Hydrophobic surface: 453.307  Hydrophilic surface: 188.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.